4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine

C11H9BrFN5O2 — CID 107594461

IUPAC4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(F)c(Br)cc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrFN5O2/c1-5-2-7(13)6(12)3-8(5)17-11-9(18(19)20)10(14)15-4-16-11/h2-4H,1H3,(H3,14,15,16,17)
InChIKeyHUHSAFNXKDZVPW-UHFFFAOYSA-N
MW342.13 g/mol
LogP2.92
Rot. Bonds3

About 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 107594461) has the molecular formula C11H9BrFN5O2 and a molecular weight of 342.13 g/mol. Its IUPAC name is 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID107594461
Molecular FormulaC11H9BrFN5O2
Molecular Weight342.13 g/mol
Exact Mass340.99
IUPAC Name4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(F)c(Br)cc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrFN5O2/c1-5-2-7(13)6(12)3-8(5)17-11-9(18(19)20)10(14)15-4-16-11/h2-4H,1H3,(H3,14,15,16,17)
InChIKeyHUHSAFNXKDZVPW-UHFFFAOYSA-N
XLogP2.92
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2,4-difluorophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 102854565
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23987495
4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80804524
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
N-(5-bromo-2-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80898951
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801897
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485710

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 107594461) is 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cc(F)c(Br)cc1Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is HUHSAFNXKDZVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN5O2/c1-5-2-7(13)6(12)3-8(5)17-11-9(18(19)20)10(14)15-4-16-11/h2-4H,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 342.13 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 107594461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).